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Search term: MF = 'C_{16}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-(3-Cyano-4,5-dimethyl-2-thienyl)-4-ethoxybenzamide | C16H16N2O2S

N-(3-Cyano-4,5-dimethyl-2-thienyl)-4-ethoxybenzamide

  • Molecular FormulaC16H16N2O2S
  • Average mass300.375 Da
  • Monoisotopic mass300.093262 Da
  • ChemSpider ID594893

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-(3-cyano-4,5-dimethyl-2-thienyl)-4-ethoxy- [ACD/Index Name]
N-(3-Cyan-4,5-dimethyl-2-thienyl)-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5-dimethyl-2-thienyl)-4-ethoxybenzamide [ACD/IUPAC Name]
N-(3-Cyano-4,5-diméthyl-2-thiényl)-4-éthoxybenzamide [French] [ACD/IUPAC Name]
329923-73-1 [RN]
DYEQWOLIESWRHL-UHFFFAOYSA-N
MFCD01328272 [MDL number]
N-(3-cyano-4,5-dimethyl(2-thienyl))(4-ethoxyphenyl)carboxamide
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-ethoxybenzamide
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-4-ethoxy-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369571 [DBID]
BAS 00543720 [DBID]
ZINC00048803 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 415.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.9±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 82.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 256.84
    ACD/KOC (pH 5.5): 1846.91
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 256.84
    ACD/KOC (pH 7.4): 1846.90
    Polar Surface Area: 90 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 241.4±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.07E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.456
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -10.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3629
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3777
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7326
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.76E-006 Pa (5.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3403 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.8
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.599 (BCF = 397)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+009  hours   (6.897E+007 days)
    Half-Life from Model Lake : 1.806E+010  hours   (7.524E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.95e-005       4.26         1000       
   Water     8.1             1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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